(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride

C12H15Cl2NO2 — CID 171215162

IUPAC(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C12H14ClNO2.ClH/c1-2-3-4-10(14)8-5-11-12(6-9(8)13)16-7-15-11;/h2,5-6,10H,1,3-4,7,14H2;1H/t10-;/m1./s1
InChIKeyKNIQPCCKSPGEJB-HNCPQSOCSA-N
MW276.16 g/mol
LogP3.46
Rot. Bonds4

About (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride (PubChem CID 171215162) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
PubChem CID171215162
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C12H14ClNO2.ClH/c1-2-3-4-10(14)8-5-11-12(6-9(8)13)16-7-15-11;/h2,5-6,10H,1,3-4,7,14H2;1H/t10-;/m1./s1
InChIKeyKNIQPCCKSPGEJB-HNCPQSOCSA-N
XLogP3.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171283462
4-[(1R)-1-aminopent-4-enyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212647
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
2-[(1S)-1-aminopent-4-enyl]-4-chloroaniline
CID 171233858
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride (CID 171215162) is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride is C=CCC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl.
What is the InChIKey of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride?
The InChIKey is KNIQPCCKSPGEJB-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14ClNO2.ClH/c1-2-3-4-10(14)8-5-11-12(6-9(8)13)16-7-15-11;/h2,5-6,10H,1,3-4,7,14H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride?
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride has a molecular weight of 276.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171215162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).